Study of temperature and pressure effects on the adsorption of hydrogen on carbon nanotubes bundle by molecular dynamics simulation

The use of hydrogen fuel is of great importance as an alternative to fossil fuels. Storage of hydrogen is one of the major challenges of using this fuel, so study of the absorption and storage of hydrogen by carbon nanotubes is essential. The absorption of hydrogen in carbon nanotubes depends on various physical factors, that the most important of these factors are temperature and pressure. The aim of this study was to evaluate the effects of temperature and pressure on the hydrogen adsorption of the nanotube bundle. In this study, the amount of hydrogen absorption on carbon nanotube bundle was studied by molecular dynamics simulation, and then analyzed pressure and temperature variations. Hydrogen adsorption simulations were carried out on a quad carbon nanotube bundle and in nine different temperatures from 50 Kelvin to 200 Kelvin. The results show that hydrogen adsorption is highly dependent on temperature and pressure, so that the amount of adsorption increases significantly at low temperatures. It was found that the amount of adsorption was constant in a carbon nanotube bundle at temperatures range of 110 to 210 K, and was linear with increasing of temperature from 50 to 110 K. The results also show that the pressure variations are linear as first order with the temperature.